Molecule ID: mol16412

SMILES: CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1

InChI: InChI=1S/C17H17F2N3O3/c1-17(20)6-21(7-17)14-11(18)4-9-13(12(14)19)22(8-2-3-8)5-10(15(9)23)16(24)25/h4-5,8H,2-3,6-7,20H2,1H3,(H,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.23 Baltruschat ChEMBL 1 » 0
6.71 Baltruschat ChEMBL 0 » -1
8.33 Baltruschat ChEMBL 0 » -1
8.51 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization